(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid

C19H24N4O8S2 — CID 11318019

IUPAC(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)CNc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C19H24N4O8S2/c1-10(24)21-14(17(27)28)8-32-16(26)7-20-12-3-5-13(6-4-12)23-19(31)33-9-15(18(29)30)22-11(2)25/h3-6,14-15,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t14-,15-/m0/s1
InChIKeyGPRJYXJDDUQLII-GJZGRUSLSA-N
MW500.56 g/mol
LogP0.80
Rot. Bonds12

About (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid (PubChem CID 11318019) has the molecular formula C19H24N4O8S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
PubChem CID11318019
Molecular FormulaC19H24N4O8S2
Molecular Weight500.56 g/mol
Exact Mass500.10
IUPAC Name(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)CNc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C19H24N4O8S2/c1-10(24)21-14(17(27)28)8-32-16(26)7-20-12-3-5-13(6-4-12)23-19(31)33-9-15(18(29)30)22-11(2)25/h3-6,14-15,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t14-,15-/m0/s1
InChIKeyGPRJYXJDDUQLII-GJZGRUSLSA-N
XLogP0.80
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid (CID 11318019) is (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)CNc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid?
The InChIKey is GPRJYXJDDUQLII-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N4O8S2/c1-10(24)21-14(17(27)28)8-32-16(26)7-20-12-3-5-13(6-4-12)23-19(31)33-9-15(18(29)30)22-11(2)25/h3-6,14-15,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t14-,15-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid has a molecular weight of 500.56 g/mol, XLogP of 0.80, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid is sourced from PubChem (CID 11318019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).